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DOE OSTI · 1290156

Materials Data on SrCa2I6 by Materials Project

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Abstract

SrCa2I6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (3.28 Å) and two longer (3.31 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent SrI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one SrI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ca–I bond distances ranging from 3.15–3.19 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms.

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36 MATERIALS SCIENCECa-I-Srcrystal structureSrCa2I6

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2020-07-15. Materials Data on SrCa2I6 by Materials Project. https://doi.org/10.17188/1290156

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